(2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid

C16H21N3O4S — CID 119193820

IUPAC(2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCCc1nc(-c2cccs2)no1)C(=O)O
InChIInChI=1S/C16H21N3O4S/c1-3-10(2)14(16(21)22)17-12(20)7-4-8-13-18-15(19-23-13)11-6-5-9-24-11/h5-6,9-10,14H,3-4,7-8H2,1-2H3,(H,17,20)(H,21,22)/t10-,14-/m0/s1
InChIKeyOEQSIAPBDQGZLX-HZMBPMFUSA-N
MW351.43 g/mol
LogP2.74
Rot. Bonds9

About (2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid

(2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid (PubChem CID 119193820) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid
PubChem CID119193820
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name(2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCCc1nc(-c2cccs2)no1)C(=O)O
InChIInChI=1S/C16H21N3O4S/c1-3-10(2)14(16(21)22)17-12(20)7-4-8-13-18-15(19-23-13)11-6-5-9-24-11/h5-6,9-10,14H,3-4,7-8H2,1-2H3,(H,17,20)(H,21,22)/t10-,14-/m0/s1
InChIKeyOEQSIAPBDQGZLX-HZMBPMFUSA-N
XLogP2.74
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]butanoic acid
CID 119169883
N-pentan-2-yl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18089543
(2S,3S)-3-methyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid
CID 119193842
N-(4-propan-2-yl-1,3-thiazol-2-yl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38934084
N-[1-(4-methylphenyl)propyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18090208
2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid
CID 120549023
N-[3-(aminomethyl)pentan-3-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 119571905
N-[1-(4-methoxyphenyl)propyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18115498
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 55862732
(2S,3S)-3-methyl-N-(3-pyrrolidin-1-ylphenyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide
CID 95152496
N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]phenyl]benzamide
CID 55924013
N,4-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide
CID 55751216

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid (CID 119193820) is (2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)CCCc1nc(-c2cccs2)no1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid?
The InChIKey is OEQSIAPBDQGZLX-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-3-10(2)14(16(21)22)17-12(20)7-4-8-13-18-15(19-23-13)11-6-5-9-24-11/h5-6,9-10,14H,3-4,7-8H2,1-2H3,(H,17,20)(H,21,22)/t10-,14-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid has a molecular weight of 351.43 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid is sourced from PubChem (CID 119193820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).